2-[(4-{2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine

• ChemBase ID: 690643
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: C(=O)(N1CC(CC1)COC)c1c(OC2CCN(Cc3ncccc3)CC2)cccc1
• Canonical SMILES: COCC1CCN(C1)C(=O)c1ccccc1OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H31N3O3/c1-29-18-19-9-15-27(16-19)24(28)22-7-2-3-8-23(22)30-21-10-13-26(14-11-21)17-20-6-4-5-12-25-20/h2-8,12,19,21H,9-11,13-18H2,1H3
• InChIKey: NHPOVKYACKZQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine
• IUPAC Traditional name: 2-[(4-{2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine
• Synonyms: 2-{[4-(2-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}phenoxy)-1-piperidinyl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.13913342
• LogD (pH = 7.4): 1.5698494
• Log P: 1.7474205
• Molar Refractivity: 117.3713 cm^3
• Polarizability: 45.390125 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.92
• LOG S: -3.56
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6